1R1J

STRUCTURAL ANALYSIS OF NEPRILYSIN WITH VARIOUS SPECIFIC AND POTENT INHIBITORS


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.3547.6

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 107.458α = 90
b = 107.458β = 90
c = 111.997γ = 120
Symmetry
Space GroupP 32 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCHOSMIC2001-08-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODEENRAF-NONIUS FR5911.54

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Net I Over Average Sigma (I)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
12.352099.80.0914.73158431584
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.352.599.90.483.1

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.35203158429871158599.810.22480.224820.221660.28325RANDOM30.343
Temperature Factor Modeling
Anisotropic B[1][1]Anisotropic B[1][2]Anisotropic B[1][3]Anisotropic B[2][2]Anisotropic B[2][3]Anisotropic B[3][3]
-0.64-0.32-0.640.96
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg23.36
r_dihedral_angle_1_deg8.783
r_scangle_it3.377
r_mcangle_it3.214
r_scbond_it2.15
r_mcbond_it2.076
r_symmetry_hbond_refined0.762
r_nbtor_other0.735
r_angle_refined_deg0.718
r_symmetry_vdw_refined0.621
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg23.36
r_dihedral_angle_1_deg8.783
r_scangle_it3.377
r_mcangle_it3.214
r_scbond_it2.15
r_mcbond_it2.076
r_symmetry_hbond_refined0.762
r_nbtor_other0.735
r_angle_refined_deg0.718
r_symmetry_vdw_refined0.621
r_angle_other_deg0.514
r_symmetry_vdw_other0.313
r_nbd_refined0.286
r_nbd_other0.265
r_xyhbond_nbd_refined0.198
r_metal_ion_refined0.125
r_xyhbond_nbd_other0.095
r_chiral_restr0.039
r_bond_refined_d0.005
r_gen_planes_refined0.002
r_gen_planes_other0.001
r_bond_other_d
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5595
Nucleic Acid Atoms
Solvent Atoms88
Heterogen Atoms71

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing